About CID 157245655
CID 157245655 (PubChem CID 157245655) has the molecular formula C106H108B7ClF7N4O2-3
and a molecular weight of 1714.18 g/mol.
Molecular Properties
| Compound Name | CID 157245655 |
|---|
| PubChem CID | 157245655 |
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| Molecular Formula | C106H108B7ClF7N4O2-3 |
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| Molecular Weight | 1714.18 g/mol |
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| Exact Mass | 1713.87 |
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| IUPAC Name | — |
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| SMILES | CC([B-]c1cccc(F)c1)c1ccccc1.CC[n+]1cccc2ccccc21.CO[n+]1ccc(-c2ccccc2)cc1.COc1ccc(C(C)[B-]c2cccc(F)c2)cc1.C[B-]c1cc(F)cc(F)c1.C[B-]c1cccc(Cl)c1.C[B-]c1cccc(F)c1.C[B-]c1cccc(F)c1.C[n+]1ccccc1.Cc1ccc(C[B-]c2cccc(F)c2)cc1.[NH3+]c1ccccc1 |
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| InChI | InChI=1S/C15H15BFO.2C14H13BF.C12H12NO.C11H12N.C7H7BCl.C7H6BF2.2C7H7BF.C6H8N.C6H7N/c1-11(12-6-8-15(18-2)9-7-12)16-13-4-3-5-14(17)10-13;1-11-5-7-12(8-6-11)10-15-13-3-2-4-14(16)9-13;1-11(12-6-3-2-4-7-12)15-13-8-5-9-14(16)10-13;1-14-13-9-7-12(8-10-13)11-5-3-2-4-6-11;1-2-12-9-5-7-10-6-3-4-8-11(10)12;1-8-6-3-2-4-7(9)5-6;1-8-5-2-6(9)4-7(10)3-5;2*1-8-6-3-2-4-7(9)5-6;1-7-5-3-2-4-6-7;7-6-4-2-1-3-5-6/h3-11H,1-2H3;2-9H,10H2,1H3;2-11H,1H3;2-10H,1H3;3-9H,2H2,1H3;2-5H,1H3;2-4H,1H3;2*2-5H,1H3;2-6H,1H3;1-5H,7H2/q3*-1;2*+1;4*-1;+1;/p+1 |
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| InChIKey | HWSGYLIRLYMLAS-UHFFFAOYSA-O |
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| XLogP | 18.89 |
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| TPSA | 57.74 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 127 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1714.18 |
| LogP ≤ 5 | 18.89 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 157245655?
The IUPAC name of CID 157245655 (CID 157245655) is not available.
What is the SMILES notation for CID 157245655?
The canonical SMILES for CID 157245655 is CC([B-]c1cccc(F)c1)c1ccccc1.CC[n+]1cccc2ccccc21.CO[n+]1ccc(-c2ccccc2)cc1.COc1ccc(C(C)[B-]c2cccc(F)c2)cc1.C[B-]c1cc(F)cc(F)c1.C[B-]c1cccc(Cl)c1.C[B-]c1cccc(F)c1.C[B-]c1cccc(F)c1.C[n+]1ccccc1.Cc1ccc(C[B-]c2cccc(F)c2)cc1.[NH3+]c1ccccc1.
What is the InChIKey of CID 157245655?
The InChIKey is HWSGYLIRLYMLAS-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H15BFO.2C14H13BF.C12H12NO.C11H12N.C7H7BCl.C7H6BF2.2C7H7BF.C6H8N.C6H7N/c1-11(12-6-8-15(18-2)9-7-12)16-13-4-3-5-14(17)10-13;1-11-5-7-12(8-6-11)10-15-13-3-2-4-14(16)9-13;1-11(12-6-3-2-4-7-12)15-13-8-5-9-14(16)10-13;1-14-13-9-7-12(8-10-13)11-5-3-2-4-6-11;1-2-12-9-5-7-10-6-3-4-8-11(10)12;1-8-6-3-2-4-7(9)5-6;1-8-5-2-6(9)4-7(10)3-5;2*1-8-6-3-2-4-7(9)5-6;1-7-5-3-2-4-6-7;7-6-4-2-1-3-5-6/h3-11H,1-2H3;2-9H,10H2,1H3;2-11H,1H3;2-10H,1H3;3-9H,2H2,1H3;2-5H,1H3;2-4H,1H3;2*2-5H,1H3;2-6H,1H3;1-5H,7H2/q3*-1;2*+1;4*-1;+1;/p+1.
What are the key properties of CID 157245655?
CID 157245655 has a molecular weight of 1714.18 g/mol, XLogP of 18.89, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157245655 is sourced from PubChem (CID 157245655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).